1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

C17H18N4O2S — CID 155083665

IUPAC1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C17H18N4O2S/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyWORLSLIACRLSKH-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.60
Rot. Bonds3

About 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid

1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (PubChem CID 155083665) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
PubChem CID155083665
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Name1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid
SMILESCC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1
InChIInChI=1S/C17H18N4O2S/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20)
InChIKeyWORLSLIACRLSKH-UHFFFAOYSA-N
XLogP3.60
TPSA80.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The IUPAC name of 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid (CID 155083665) is 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is CC1CCc2nc(Nc3nc4cc(C(=O)O)ccc4n3C)sc2C1.
What is the InChIKey of 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
The InChIKey is WORLSLIACRLSKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-9-3-5-11-14(7-9)24-17(19-11)20-16-18-12-8-10(15(22)23)4-6-13(12)21(16)2/h4,6,8-9H,3,5,7H2,1-2H3,(H,22,23)(H,18,19,20).
What are the key properties of 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid?
1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid has a molecular weight of 342.42 g/mol, XLogP of 3.60, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)amino]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 155083665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).